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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_39424_bgbmin.cif
# energy = 0.234096
#FD = 26.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.6488
_cell_length_b           12.3074
_cell_length_c           7.6025
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.10372 0.19502
O O_11_1 0.50000 0.50000 0.32198
O O_11_2 0.07068 0.09424 0.00000
O O_12_1 0.01378 0.22232 0.28314
O O_13_1 -0.16822 0.08251 0.18021
Si Si2 0.00000 0.34470 0.20057
O O_22_1 0.05794 0.34680 0.00000
O O_23_1 0.09179 0.41679 0.32137
O O_23_2 0.15953 0.60428 0.20722
Si Si3 0.21990 0.49147 0.29865
O O_33_1 0.27061 0.51694 0.50000

_iza_sc_Energy_eV_TO2 = 0.234096

_iza_sc_FrameworkDensity = 26.583766

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 63 90 118 155 204 250 292 347 421 488 545 
1 4 10 21 40 65 88 117 159 206 246 289 352 423 489 545 
1 4 11 23 39 61 90 125 158 194 244 305 359 405 476 562

loop_
_iza_sc_VertexSymbols
4.7.4.7.6_{2}.7
4.4.6_{3}.7.6_{3}.7
4.8_{3}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 31 9.648785381 12.307423631 7.602473838 0.000000001 0.103715940 0.195021650 0.000000009 0.344699120 0.200565580 0.219899186 0.491465540 0.298645668 0.321977052 0.070675962 0.094238538 0.013781721 0.222319771 0.283144403 -0.168223354 0.082512459 0.180205743 0.057937881 0.346800906 0.091790022 0.416791489 0.321365402 0.159534841 0.604279744 0.207217173 0.270608747 0.516936643 0.234095571
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 0 1
# 0 24 2
# 1 21 1
# 1 0 2
# 1 2 2
# 2 22 2

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55_3_39424 Dupes Run TOTOPOL

CIF file